CID 3011707

Chembl266754

Structural Information

Molecular Formula
C58H84N9O12Si
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](C)NC(=O)CCCCC(=O)OC[C@@H]2CC[N+]3=C(N2)N[C@@H](CC3)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)O
InChI
InChI=1S/C58H83N9O12Si/c1-37(2)32-45(53(73)63-46(34-48(59)69)54(74)65-47(56(76)77-8)33-40-20-12-9-13-21-40)64-55(75)51(39(4)68)66-52(72)38(3)60-49(70)26-18-19-27-50(71)78-35-41-28-30-67-31-29-42(62-57(67)61-41)36-79-80(58(5,6)7,43-22-14-10-15-23-43)44-24-16-11-17-25-44/h9-17,20-25,37-39,41-42,45-47,51,68H,18-19,26-36H2,1-8H3,(H8,59,60,61,62,63,64,65,66,69,70,72,73,74,75)/p+1/t38-,39+,41-,42-,45-,46-,47-,51-/m0/s1
InChIKey
AQWOMYDYIOPSAU-URIKAWDGSA-O
Compound name
[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 6-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

1126.6008 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1127.6081 300.9
[M+Na]+ 1149.5900 301.6
[M-H]- 1125.5935 303.7
[M+NH4]+ 1144.6346 303.6
[M+K]+ 1165.5640 290.2
[M+H-H2O]+ 1109.5981 274.5
[M+HCOO]- 1171.5990 303.4
[M+CH3COO]- 1185.6147 305.3
[M+Na-2H]- 1147.5755 336.1
[M]+ 1126.6003 349.8
[M]- 1126.6013 349.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.